MMsINC Database Search


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MMsINC code: MMs00116413

Type: Neutral
Formula: C₁₁H₁₄O₄S

SMILES:

S(=O)(=O)(C(C)(C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C11H14O4S/c1-11(2,3)16(14,15)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.555 kcal/mol

Physical Properties
Molecular Weight: 242.295 g/mol	logS: -2.4766	SlogP: 1.957	Reactive groups: 0

Topological Properties
Globularity: 0.17732	Sterimol/B1: 2.49901	Sterimol/B2: 4.32997	Sterimol/B3: 4.89425
Sterimol/B4: 5.14414	Sterimol/L: 11.3173

Surface and Volume Properties
Accessible surface: 402.508	Positive charged surface: 226.733	Negative charged surface: 175.775	Volume: 212.875
Hydrophobic surface: 247.394	Hydrophilic surface: 155.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00116414
ASINEX-ZINC00312622